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BDBM214532

E3L009424
Internal ID: BDB009424
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009424/BDB009424.sdf
Basic Properties
Compound ID
E3L009424
Internal ID
BDB009424
Molecular formula
C31H31F4N7O3
Molecular weight
625.627000
Exact mass
625.242451
XLogP
4.4055
TPSA
116.2200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
45 / 6
Activity summary
Ki unknown 1.70000000 nM
1 activity record(s) imported
InChIKey
SKUCPHTWIBNTQP-UHFFFAOYSA-N
SMILES
CC(C)n1c(C(F)(F)F)nc2cc(C(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6c5NCCC6)ccc4F)CC3)ccc21
Aliases
BDBM214532 (preferred) BDBM214532 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM214532 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214532 Open - 10.7270/Q2BZ64XD
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1c(C(F)(F)F)nc2cc(C(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6c5NCCC6)ccc4F)CC3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009424/BDB009424.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009424/BDB009424.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009424/BDB009424.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009424/BDB009424.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009424/BDB009424.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214532 Ki 1.7 nM Very high DOI: 10.7270/Q2BZ64XD 1